Abstract
The oxygen evolution reaction (OER) is critical to efficient water splitting to produce the H2 fuel for sustainable energy production. Currently, the best non-noble metal OER electrocatalyst in base conditions is the Fe-doped NiOOH (Ni1- xFe xOOH), with an overpotential of η = 0.4, but much lower values are desired. We use density functional theory to determine the overall mechanism for the OER of Ni1- xFe xOOH, concluding that promoting radical character on the metal-oxo bond is critical to efficient OER. Then we consider replacing Fe with 17 other transition metals of the Fe, Ru, and Os rows, where we find 3 new promising candidates: Co, Rh, and Ir, which we estimate to have η = 0.27, 0.15, and 0.02, respectively, all very much improved performance compared to Fe, making all three systems excellent candidates for experimental testing.
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